On Fri, 2012-11-30 at 14:20 +0530, Bramha Pandey wrote: > I was trying to obtain the total energy of 'LiInTe2' in chalcopyrite > structure with bravais-lattice index= 7 [...] i calculated the volume > of this system (v=sqrt3/2*a^2*c for hexagonal)
ibrav=7 is body-centered tetragonal, not hexagonal P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
